2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid

C19H29BCl2N2O4 — CID 71553826

IUPAC2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCCCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H29BCl2N2O4/c21-15-8-13(9-16(22)12-15)4-3-7-24-17-10-14(11-17)19(23,18(25)26)5-1-2-6-20(27)28/h8-9,12,14,17,24,27-28H,1-7,10-11,23H2,(H,25,26)
InChIKeyNZGFIGUJMQVZOY-UHFFFAOYSA-N
MW431.17 g/mol
LogP2.72
Rot. Bonds12

About 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid

2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid (PubChem CID 71553826) has the molecular formula C19H29BCl2N2O4 and a molecular weight of 431.17 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid
PubChem CID71553826
Molecular FormulaC19H29BCl2N2O4
Molecular Weight431.17 g/mol
Exact Mass430.16
IUPAC Name2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCCCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H29BCl2N2O4/c21-15-8-13(9-16(22)12-15)4-3-7-24-17-10-14(11-17)19(23,18(25)26)5-1-2-6-20(27)28/h8-9,12,14,17,24,27-28H,1-7,10-11,23H2,(H,25,26)
InChIKeyNZGFIGUJMQVZOY-UHFFFAOYSA-N
XLogP2.72
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid (CID 71553826) is 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCCCc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid?
The InChIKey is NZGFIGUJMQVZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BCl2N2O4/c21-15-8-13(9-16(22)12-15)4-3-7-24-17-10-14(11-17)19(23,18(25)26)5-1-2-6-20(27)28/h8-9,12,14,17,24,27-28H,1-7,10-11,23H2,(H,25,26).
What are the key properties of 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid has a molecular weight of 431.17 g/mol, XLogP of 2.72, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71553826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).